From Electrons to the Simulation of Materials - IPAM at UCLA

Explore the cutting-edge field of materials simulation in this 56-minute lecture by Ralf Drautz from Ruhr-Universität Bochum. Delve into the integration of high-throughput density functional theory calculations, machine learning potential training, and atomistic simulations for predicting complex materials properties. Examine real-world applications, from computing phase diagrams to predicting nanocluster structures. Gain insights into the step-by-step workflows, understanding key decision points and approximations in the process. Discover remaining challenges in the field and learn about the computational resources required for these simulations. Recorded on May 3, 2023, as part of IPAM's workshop on Complex Scientific Workflows at Extreme Computational Scales at UCLA, this talk offers a comprehensive overview of the journey from electrons to materials simulation.